tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate

C11H16F3NO3 — CID 90656926

IUPACtert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-6-4-5-7(15)8(16)11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyOPXZYCVUEJSXKH-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate (PubChem CID 90656926) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
PubChem CID90656926
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-6-4-5-7(15)8(16)11(12,13)14/h7H,4-6H2,1-3H3
InChIKeyOPXZYCVUEJSXKH-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate
CID 10465808
tert-butyl (2S)-2-propanoylpyrrolidine-1-carboxylate
CID 13584982
Tert-butyl 2-acetylpyrrolidine-1-carboxylate
CID 15587526
tert-Butyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 18379296
Tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate
CID 23511694
Tert-butyl 4-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 44119807
tert-butyl (2R)-2-acetylpyrrolidine-1-carboxylate
CID 57741610
tert-butyl (2S,4R)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58247368
tert-butyl (2R)-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 58432539
tert-butyl (2S,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58778610
tert-butyl (2S)-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 59365241
1,1-Dimethylethyl (2S)-4,4-difluoro-2-formyl-1-pyrrolidinecarboxylate
CID 86635622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate (CID 90656926) is tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
The InChIKey is OPXZYCVUEJSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-10(2,3)18-9(17)15-6-4-5-7(15)8(16)11(12,13)14/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90656926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).